3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione

C112H38F30N10O10 — CID 160736536

About 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione

3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione (PubChem CID 160736536) has the molecular formula C112H38F30N10O10 and a molecular weight of 2253.54 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione.

Molecular Properties

• Compound Name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
• PubChem CID: 160736536
• Molecular Formula: C112H38F30N10O10
• Molecular Weight: 2253.54 g/mol
• Exact Mass: 2252.23
• IUPAC Name: 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
• SMILES: Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1N.O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O.O=c1c2ccc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c7ccc(c2c37)c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3n12)c4c56.O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3n12)c46)c(=O)n1c2cc(C(F)(F)F)cc(C(F)(F)F)c2nc51
• InChI: InChI=1S/2C40H12F12N4O2.C24H8O6.C8H6F6N2/c41-37(42,43)13-9-23(39(47,48)49)31-25(11-13)55-33(53-31)19-5-1-15-17-3-7-22-30-20(6-2-16(28(17)30)18-4-8-21(35(55)57)29(19)27(15)18)34-54-32-24(40(50,51)52)10-14(38(44,45)46)12-26(32)56(34)36(22)58;41-37(42,43)13-9-23(39(47,48)49)31-25(11-13)55-33(53-31)19-5-1-15-16-2-6-20-30-22(8-4-18(28(16)30)17-3-7-21(35(55)57)29(19)27(15)17)36(58)56-26-12-14(38(44,45)46)10-24(40(50,51)52)32(26)54-34(20)56;25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h2*1-12H;1-8H;1-2H,15-16H2
• InChIKey: RVAHYCYADYVIOO-UHFFFAOYSA-N
• XLogP: 29.88
• TPSA: 276.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.54
LogP ≤ 5	29.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione?

The IUPAC name of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione (CID 160736536) is 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione.

What is the SMILES notation for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione?

The canonical SMILES for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione is Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1N.O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O.O=c1c2ccc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(c7ccc(c2c37)c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3n12)c4c56.O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3n12)c46)c(=O)n1c2cc(C(F)(F)F)cc(C(F)(F)F)c2nc51.

What is the InChIKey of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione?

The InChIKey is RVAHYCYADYVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H12F12N4O2.C24H8O6.C8H6F6N2/c41-37(42,43)13-9-23(39(47,48)49)31-25(11-13)55-33(53-31)19-5-1-15-17-3-7-22-30-20(6-2-16(28(17)30)18-4-8-21(35(55)57)29(19)27(15)18)34-54-32-24(40(50,51)52)10-14(38(44,45)46)12-26(32)56(34)36(22)58;41-37(42,43)13-9-23(39(47,48)49)31-25(11-13)55-33(53-31)19-5-1-15-16-2-6-20-30-22(8-4-18(28(16)30)17-3-7-21(35(55)57)29(19)27(15)17)36(58)56-26-12-14(38(44,45)46)10-24(40(50,51)52)32(26)54-34(20)56;25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11;9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h2*1-12H;1-8H;1-2H,15-16H2.

What are the key properties of 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione?

3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione has a molecular weight of 2253.54 g/mol, XLogP of 29.88, 0 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(trifluoromethyl)benzene-1,2-diamine;7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;9,11,27,29-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;9,11,28,30-tetrakis(trifluoromethyl)-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione is sourced from PubChem (CID 160736536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).